2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide

C26H28ClN3O3S — CID 126081040

IUPAC2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2ccc(C(C)C)cc2)Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C26H28ClN3O3S/c1-19(2)23-11-9-21(10-12-23)16-28-29-26(31)18-30(17-22-5-4-6-24(27)15-22)34(32,33)25-13-7-20(3)8-14-25/h4-16,19H,17-18H2,1-3H3,(H,29,31)/b28-16-
InChIKeyWQOCJXYICXNXID-NTFVMDSBSA-N
MW498.05 g/mol
LogP5.11
Rot. Bonds9

About 2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide

2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide (PubChem CID 126081040) has the molecular formula C26H28ClN3O3S and a molecular weight of 498.05 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide
PubChem CID126081040
Molecular FormulaC26H28ClN3O3S
Molecular Weight498.05 g/mol
Exact Mass497.15
IUPAC Name2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2ccc(C(C)C)cc2)Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C26H28ClN3O3S/c1-19(2)23-11-9-21(10-12-23)16-28-29-26(31)18-30(17-22-5-4-6-24(27)15-22)34(32,33)25-13-7-20(3)8-14-25/h4-16,19H,17-18H2,1-3H3,(H,29,31)/b28-16-
InChIKeyWQOCJXYICXNXID-NTFVMDSBSA-N
XLogP5.11
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.05
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 126147589
2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 126069679
N-[(Z)-benzylideneamino]-2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126073699
2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide
CID 126075784
2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126062594
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 137168364
2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 126062054
2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
CID 126069692
2-[methyl-(4-methylphenyl)sulfonylamino]-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 84932337
N-[(Z)-(4-chlorophenyl)methylideneamino]-2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126078310
N-[(Z)-(4-ethylphenyl)methylideneamino]-2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126120041
2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1R)-1-phenylethyl]acetamide
CID 126068242

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide (CID 126081040) is 2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2ccc(C(C)C)cc2)Cc2cccc(Cl)c2)cc1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide?
The InChIKey is WQOCJXYICXNXID-NTFVMDSBSA-N. The full InChI is InChI=1S/C26H28ClN3O3S/c1-19(2)23-11-9-21(10-12-23)16-28-29-26(31)18-30(17-22-5-4-6-24(27)15-22)34(32,33)25-13-7-20(3)8-14-25/h4-16,19H,17-18H2,1-3H3,(H,29,31)/b28-16-.
What are the key properties of 2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide?
2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide has a molecular weight of 498.05 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 126081040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).